CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07617_p7 (7094)

Formula C₁₁H₁₃N₂O

MW 189.24

InChIKey MDGMPFRIYUFRRX-UFWILIKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.0348

PSA 42.64

MR 55.7714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.72483

PM7_Total_Energy_ev -2186.20116

PM7_Electronic_Energy_ev -12854.56671

PM7_Dipole_Debye 12.7635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.284

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 233.57

PM7_COSMO_Volue_cubic_ang 237.62

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 12.284

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -8.2605

PM7_Electronigativity_ev 8.2605

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 8.479664502298993

OPENEYE_Name methyl-[[5-(3-pyridyl)-2-furyl]methyl]ammonium

SMILES c1cc(cnc1)c2ccc(o2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(o1)c1cccnc1

InChI 1/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3/p+1/fC11H13N2O/h12H/q+1

InChI_3D 1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3/p+1

AuxInfo 1/1/N:10,1,2,4,3,5,6,11,7,9,8,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;s9;d5s6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;4.0366,-3.9488,0;3.2225,-2.122,0;0,2.0104,0;3.6295,-3.0354,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4933,-3.7453,0;3.5799,-4.1524,0;4.2401,-4.4055,0;2.7658,-2.3256,0;3.6792,-1.9185,0;3.1728,-3.239,0;4.0862,-2.8319,0;

Duplicates DB07617_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.sdf

Formula	C₁₁H₁₃N₂O
MW	189.24
InChIKey	MDGMPFRIYUFRRX-UFWILIKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.0348
PSA	42.64
MR	55.7714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.72483
PM7_Total_Energy_ev	-2186.20116
PM7_Electronic_Energy_ev	-12854.56671
PM7_Dipole_Debye	12.7635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.284
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	233.57
PM7_COSMO_Volue_cubic_ang	237.62
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	12.284
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-8.2605
PM7_Electronigativity_ev	8.2605
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	8.479664502298993
OPENEYE_Name	methyl-[[5-(3-pyridyl)-2-furyl]methyl]ammonium
SMILES	c1cc(cnc1)c2ccc(o2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(o1)c1cccnc1
InChI	1/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3/p+1/fC11H13N2O/h12H/q+1
InChI_3D	1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3/p+1
AuxInfo	1/1/N:10,1,2,4,3,5,6,11,7,9,8,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;s9;d5s6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;4.0366,-3.9488,0;3.2225,-2.122,0;0,2.0104,0;3.6295,-3.0354,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4933,-3.7453,0;3.5799,-4.1524,0;4.2401,-4.4055,0;2.7658,-2.3256,0;3.6792,-1.9185,0;3.1728,-3.239,0;4.0862,-2.8319,0;
Duplicates	DB07617_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p7.sdf